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Information card for entry 7154980
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Coordinates | 7154980.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3 S ,4 R )-3-(Ethoxycarbonyl)-1-oxo-3-(thiophen-2-yl)isochro mane-4-carboxylic acid |
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Formula | C17 H14 O6 S |
Calculated formula | C17 H14 O6 S |
SMILES | s1c(ccc1)[C@@]1(C(=O)OCC)[C@H](C(=O)O)c2c(C(=O)O1)cccc2 |
Title of publication | Catalytic formal cycloadditions between anhydrides and ketones: excellent enantio and diastereocontrol, controllable decarboxylation and the formation of adjacent quaternary stereocentres. |
Authors of publication | Cornaggia, Claudio; Gundala, Sivaji; Manoni, Francesco; Gopalasetty, Nagaraju; Connon, Stephen J. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2016 |
Journal volume | 14 |
Journal issue | 11 |
Pages of publication | 3040 - 3046 |
a | 8.5357 ± 0.0003 Å |
b | 12.3308 ± 0.0004 Å |
c | 14.9954 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1578.3 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.056 |
Residual factor for significantly intense reflections | 0.055 |
Weighted residual factors for significantly intense reflections | 0.1582 |
Weighted residual factors for all reflections included in the refinement | 0.1591 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7154980.html
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